3-Iodophenylisothiocyanate

C₇H₄INSCAS 3125-73-3261.08 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₄INS
Molar mass: 261.08 g/mol
Exact mass: 260.9109 Da
logP: 3.03Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed89.1% of notifiers
H314 Causes severe skin burns and eye damage10.9% of notifiers
H317 May cause an allergic skin reaction87% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H413 May cause long lasting harmful effects to aquatic life87% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P333+P317, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

3125-73-3

SMILES

C1=CC(=CC(=C1)I)N=C=S

InChIKey

LKCSXVAACHUTGC-UHFFFAOYSA-N

InChI

InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-Iodophenyl isothiocyanate

Work with 3-Iodophenylisothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chlorophenyl isothiocyanate2392-68-958 % similar 3-Fluorophenyl isothiocyanate404-72-858 % similar 3-Bromophenyl isothiocyanate2131-59-156 % similar m-Tolylisothiocyanate621-30-756 % similar Phenyl isothiocyanate103-72-054 % similar 3-Isothiocyanatobenzonitrile3125-78-853 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-351 % similar 3-Ethylphenyl isothiocyanate19241-20-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Iodophenylisothiocyanate2059-76-9 2-Iodophenyl isothiocyanate98041-44-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook